1-{1-benzyl-5-[3-(5-methylfuran-2-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine

• ChemBase ID: 646093
• Molecular Formular: C30H30N4O3
• Molecular Mass: 494.5842
• Monoisotopic Mass: 494.23179084
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)c1cc(c2oc(cc2)C)ccc1)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C30H30N4O3/c1-21-12-13-27(37-21)23-10-7-11-24(18-23)29(35)33-17-14-26-25(20-33)28(30(36)32-15-5-6-16-32)31-34(26)19-22-8-3-2-4-9-22/h2-4,7-13,18H,5-6,14-17,19-20H2,1H3
• InChIKey: VRCFUMGDLLELTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-benzyl-5-[3-(5-methylfuran-2-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-{1-benzyl-5-[3-(5-methylfuran-2-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• Synonyms: 1-benzyl-5-[3-(5-methyl-2-furyl)benzoyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8759055
• LogD (pH = 7.4): 3.8759062
• Log P: 3.8759062
• Molar Refractivity: 155.0735 cm^3
• Polarizability: 54.76599 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.12
• LOG S: -7.42
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5